S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate

C18H18N4OS2 — CID 156839141

IUPACS-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate
SMILESO=C(Nc1cccc2cnccc12)SCC1CNC[C@H]1c1nccs1
InChIInChI=1S/C18H18N4OS2/c23-18(22-16-3-1-2-12-8-19-5-4-14(12)16)25-11-13-9-20-10-15(13)17-21-6-7-24-17/h1-8,13,15,20H,9-11H2,(H,22,23)/t13?,15-/m1/s1
InChIKeyBFMTYZVBNOIMNE-AWKYBWMHSA-N
MW370.50 g/mol
LogP3.96
Rot. Bonds4

About S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate

S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate (PubChem CID 156839141) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate.

Molecular Properties

Compound NameS-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate
PubChem CID156839141
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC NameS-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate
SMILESO=C(Nc1cccc2cnccc12)SCC1CNC[C@H]1c1nccs1
InChIInChI=1S/C18H18N4OS2/c23-18(22-16-3-1-2-12-8-19-5-4-14(12)16)25-11-13-9-20-10-15(13)17-21-6-7-24-17/h1-8,13,15,20H,9-11H2,(H,22,23)/t13?,15-/m1/s1
InChIKeyBFMTYZVBNOIMNE-AWKYBWMHSA-N
XLogP3.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 162470972
N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 162471099
(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide
CID 156839400
[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 158685216
[(3R,4S)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 166790453
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide
CID 156839080
N-isoquinolin-5-ylpiperidine-3-carboxamide
CID 43702210
2-amino-N-isoquinolin-5-ylcyclopropane-1-carboxamide
CID 114995606
N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide
CID 158403955
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
(3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid
CID 166518448

Frequently Asked Questions

What is the IUPAC name of S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate?
The IUPAC name of S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate (CID 156839141) is S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate.
What is the SMILES notation for S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate?
The canonical SMILES for S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate is O=C(Nc1cccc2cnccc12)SCC1CNC[C@H]1c1nccs1.
What is the InChIKey of S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate?
The InChIKey is BFMTYZVBNOIMNE-AWKYBWMHSA-N. The full InChI is InChI=1S/C18H18N4OS2/c23-18(22-16-3-1-2-12-8-19-5-4-14(12)16)25-11-13-9-20-10-15(13)17-21-6-7-24-17/h1-8,13,15,20H,9-11H2,(H,22,23)/t13?,15-/m1/s1.
What are the key properties of S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate?
S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate has a molecular weight of 370.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate is sourced from PubChem (CID 156839141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).